(Q27225508)

(2E,5Z)-octadienoyl-coenzyme A (English)

12 October 2016

chemical formula

C₂₉H₄₆N₇O₁₇P₃S

1 reference

(2E,5Z)-octadienoyl-coenzyme A (English)

12 October 2016

canonical SMILES

CCC=CCC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O

1 reference

(2E,5Z)-octadienoyl-coenzyme A (English)

12 October 2016

isomeric SMILES

CC/C=C\C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O

1 reference

(2E,5Z)-octadienoyl-coenzyme A (English)

InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-6,8-9,16-18,22-24,28,39-40H,4,7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b6-5-,9-8+/t18-,22-,23-,24+,28-/m1/s1

12 October 2016

Identifiers

InChI

1 reference

(2E,5Z)-octadienoyl-coenzyme A (English)

UAKGSVLISZWLCH-SCNZGMGCSA-N

12 October 2016

InChIKey

2 references

(2E,5Z)-octadienoyl-coenzyme A (English)

12 October 2016

stated in

ChEBI release 2020-09-01

2 references

(2E,5Z)-octadienoyl-coenzyme A (English)

matched by identifier from

12 October 2016

InChIKey

UAKGSVLISZWLCH-SCNZGMGCSA-N

ChEBI ID

132271

mapping relation type

2 references

(2E,5Z)-octadienoyl-CoA (English)

matched by identifier from

12 October 2016

International Chemical Identifier

InChI

InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-6,8-9,16-18,22-24,28,39-40H,4,7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b6-5-,9-8+/t18-,22-,23-,24+,28-/m1/s1

1 reference

1 reference

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download